4-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-phenylpiperazin-2-one

• ChemBase编号: 477867
• 分子式: C20H20N4O3S
• 平均质量: 396.4628
• 单一同位素质量: 396.12561152
• SMILES: c1(nnc(o1)CCC(=O)N1CC(=O)N(CC1)c1ccccc1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nnc(o1)CCC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3S/c1-14-7-8-16(28-14)20-22-21-17(27-20)9-10-18(25)23-11-12-24(19(26)13-23)15-5-3-2-4-6-15/h2-8H,9-13H2,1H3
• InChIKey: WLHWXAHGSQIEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-phenylpiperazin-2-one
• 别名: 4-{3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-phenyl-2-piperazinone

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.23
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.5956279
• LogD (pH = 7.4): 1.5956279
• Log P: 1.595628
• 摩尔折射率: 116.4898 cm^3
• 极化性: 40.354515 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.302899
• 质子受体: 4